57855696
  -OEChem-05201910393D

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    2.4079   -3.4077    2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14987

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VFBILHPIHUPBPZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCOC1=CC=CC=C1C(=O)NCC1=COC(=N1)C1=CC=C(OC(F)F)C(OC(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24F2N2O5/c1-4-29-18-8-6-5-7-17(18)21(28)26-12-16-13-30-22(27-16)15-9-10-19(32-23(24)25)20(11-15)31-14(2)3/h5-11,13-14,23H,4,12H2,1-3H3,(H,26,28)

> <INCHI_KEY>
VFBILHPIHUPBPZ-UHFFFAOYSA-N

> <FORMULA>
C23H24F2N2O5

> <MOLECULAR_WEIGHT>
446.451

> <EXACT_MASS>
446.165328207

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.614483128862766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-({2-[4-(difluoromethoxy)-3-(propan-2-yloxy)phenyl]-1,3-oxazol-4-yl}methyl)-2-ethoxybenzamide

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.404104198333334

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.875101256279434

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14222091404151352

> <JCHEM_POLAR_SURFACE_AREA>
82.82000000000001

> <JCHEM_REFRACTIVITY>
123.24900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$